N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 527546
• 分子式: C23H32FN3O4
• 平均质量: 433.5162832
• 单一同位素质量: 433.23768474
• SMILES: C1(=O)N(CC(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)CCO1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CN1CCOC1=O
• InChI: InChI=1S/C23H32FN3O4/c24-21-6-2-1-4-19(21)15-25-9-7-18(8-10-25)14-27(16-20-5-3-12-30-20)22(28)17-26-11-13-31-23(26)29/h1-2,4,6,18,20H,3,5,7-17H2
• InChIKey: KCPRKCWPCRPVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.359985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73336196
• LogD (pH = 7.4): 1.0332226
• Log P: 1.7563938
• 摩尔折射率: 114.9669 cm^3
• 极化性: 44.487473 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -1.64
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8